tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate

• ChemBase编号: 308628
• 分子式: C11H22N2O3
• 平均质量: 230.30398
• 单一同位素质量: 230.16304257
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H]([C@H](C1)OCC)N
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-5-15-9-7-13(6-8(9)12)10(14)16-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9-/m0/s1
• InChIKey: FHDMKFDRCCQJTA-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
• 别名: tert-butyl trans-3-amino-4-ethoxy-1-pyrrolidinecarboxylate

登记号

• CAS号: 708273-40-9
• MDL号: MFCD09800380

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2564936
• LogD (pH = 7.4): -0.7617185
• Log P: 0.55117244
• 摩尔折射率: 60.8018 cm^3
• 极化性: 24.405922 Å^3
• 极化表面积: 64.79 Å^2